logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


KEYORGANICS-ZINC04002651

 MMsINC code: MMs02115318
Type: Neutral
Formula: C11H8N4S
SMILES:   s1c(cnc1-c1ncccc1)-c1[nH]ncc1
InChI:   InChI=1/C11H8N4S/c1-2-5-12-9(3-1)11-13-7-10(16-11)8-4-6-14-15-8/h1-7H,(H,14,15)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=52.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.279 g/mol  logS: -2.45085  SlogP: 2.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.56669e-07  Sterimol/B1: 2.17977  Sterimol/B2: 2.19023  Sterimol/B3: 3.09586
  Sterimol/B4: 4.85079  Sterimol/L: 14.8988 
 
 Surface and Volume Properties
  Accessible surface: 431.613  Positive charged surface: 268.365  Negative charged surface: 163.249  Volume: 208.25
  Hydrophobic surface: 343.383  Hydrophilic surface: 88.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.